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Computational studies often rely on static interaction energies, conveying only a static picture. We employ umbrella sampling simulations to obtain free energy surfaces (FES) of CBZ diffusion in a range of all\u2010silica zeolites. Results from a classical force field description are compared with a fine\u2010tuned neural network potential (MACE). While both methods show qualitative agreement, the MACE potential mostly predicts higher activation barriers, which we attribute to the more accurate representation of the energy penalty of close atomic contacts at the transition states. MACE simulations show that CBZ can become kinetically trapped in higher\u2010energy, metastable orientations after a transition state. We propose that exergonic adsorption from an aqueous phase would populate an ensemble of lowest\u2010energy and metastable states, providing a plausible kinetic pathway for diffusion, with a lowering of the effective activation barrier with respect to higher\u2010energy states. The diffusion of CBZ is governed by a complex landscape of translational and rotational barriers, a picture only accessible by going beyond an interaction energy\u2010based description. This work supports the rational choice of shape\u2010selective zeolites as effective adsorbents for environmental remediation.<\/jats:p>","DOI":"10.1002\/chem.71048","type":"journal-article","created":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T05:09:26Z","timestamp":1777093766000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Diffusion of Carbamazepine in Hydrophobic Zeolites: A Comparative Study Using Classical and Machine\u2010Learned Potentials"],"prefix":"10.1002","volume":"32","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-6578-4802","authenticated-orcid":false,"given":"Jakob","family":"Brauer","sequence":"first","affiliation":[{"name":"Crystalline Microporous Materials Crystallography and Geomaterials Research Faculty of Geosciences University of Bremen  Bremen Germany"},{"name":"Bremen Center For Computational Materials Science and MAPEX Center for Materials and Processes University of Bremen  Bremen Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Richard","family":"Kendra","sequence":"additional","affiliation":[{"name":"Department of Physical and Macromolecular Chemistry Charles University  Praha Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0325-2356","authenticated-orcid":false,"given":"Carlos","family":"Bornes","sequence":"additional","affiliation":[{"name":"Department of Physical and Macromolecular Chemistry Charles University  Praha Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9464-7769","authenticated-orcid":false,"given":"Luk\u00e1\u0161","family":"Grajciar","sequence":"additional","affiliation":[{"name":"Department of Physical and Macromolecular Chemistry Charles University  Praha Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5133-1537","authenticated-orcid":false,"given":"Michael","family":"Fischer","sequence":"additional","affiliation":[{"name":"Crystalline Microporous Materials Crystallography and Geomaterials Research Faculty of Geosciences University of Bremen  Bremen Germany"},{"name":"Bremen Center For Computational Materials Science and MAPEX Center for Materials and Processes University of Bremen  Bremen Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,4,24]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/14651858.CD001911.pub4"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/14651858.CD001769.pub4"},{"key":"e_1_2_8_4_1","unstructured":"\u201cClinCalc Carbamazepine Drug Usage Statistics Unites States 2014\u20132023 \u201d can be found underhttps:\/\/clincalc.com\/drugstats\/Drugs\/Carbamazepine(accessed 7 July 2025) 2025."},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1088\/1748-9326\/ab0071"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.watres.2003.10.058"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.watres.2021.117052"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemosphere.2008.07.086"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.etap.2021.103661"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.envadv.2021.100164"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.scitotenv.2012.11.059"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10646-016-1694-y"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.yrtph.2009.10.006"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/es5024493"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.2166\/wst.2011.237"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.watres.2009.06.009"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.seppur.2012.01.025"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/cite.202300096"},{"key":"e_1_2_8_19_1","doi-asserted-by":"crossref","unstructured":"S.KulprathipanjaandR. 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